4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol

C13H17FN2O4 — CID 81130281

IUPAC4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
SMILESO=[N+]([O-])c1ccc(CNCC2(O)CCOCC2)cc1F
InChIInChI=1S/C13H17FN2O4/c14-11-7-10(1-2-12(11)16(18)19)8-15-9-13(17)3-5-20-6-4-13/h1-2,7,15,17H,3-6,8-9H2
InChIKeyCCWPIXTVQVHHBW-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.37
Rot. Bonds5

About 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol

4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol (PubChem CID 81130281) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
PubChem CID81130281
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol
SMILESO=[N+]([O-])c1ccc(CNCC2(O)CCOCC2)cc1F
InChIInChI=1S/C13H17FN2O4/c14-11-7-10(1-2-12(11)16(18)19)8-15-9-13(17)3-5-20-6-4-13/h1-2,7,15,17H,3-6,8-9H2
InChIKeyCCWPIXTVQVHHBW-UHFFFAOYSA-N
XLogP1.37
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
3-[[(4-chloro-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 103848346
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106100368
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338499
4-[(pyridin-4-ylmethylamino)methyl]oxan-4-ol
CID 78928948
2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
CID 103257030
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936095
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
1-[(3-fluoro-4-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 113492188

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol (CID 81130281) is 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol is O=[N+]([O-])c1ccc(CNCC2(O)CCOCC2)cc1F.
What is the InChIKey of 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is CCWPIXTVQVHHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c14-11-7-10(1-2-12(11)16(18)19)8-15-9-13(17)3-5-20-6-4-13/h1-2,7,15,17H,3-6,8-9H2.
What are the key properties of 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol?
4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 284.29 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluoro-4-nitrophenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 81130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).